Thanks Gavin for the update.
Yes the new version is WIEN2k_19.1 (Release 25/6/2019).
I have applied your patch. Will update the status of the calculations here.
Regards
Bhamu
On Sun, Aug 11, 2019 at 5:45 PM Gavin Abo wrote:
> WIEN2k 19.1 has the fixes for the first two bugs [1,2]. It should
WIEN2k 19.1 has the fixes for the first two bugs [1,2]. It should not
have the fix for the third bug [3].
If you would like to use my hfpara_lapw.patch for resolving the third
bug [3], make sure you are using the current package dated 25/6/2019
from the download area of the WIEN2k website
6.html
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18833.html
>
> FT
>
> On Friday 2019-08-09 08:20, Dr. K. C. Bhamu wrote:
>
> >Date: Fri, 9 Aug 2019 08:20:33
> >From: Dr. K. C. Bhamu
> >Reply-To: A Mailing list for WIEN2k users <
> wien@zeus.theochem.
Subject: Re: [Wien] Fwd: YS-PBE0 with -so
Dear Tran,
(Wien2k_18.1 with mkl and fftw3.4 on a cluster).
I am getting error with hf(+so) scf.
What I followed is:
1. PBE+SO
2. save_lapw -d
3. init_hf_lapw and used reduced and nonshifted mesh 3 3 2 over the original 7
7 5 mesh (detailed
Dear Tran,
(Wien2k_18.1 with mkl and fftw3.4 on a cluster).
I am getting error with hf(+so) scf.
What I followed is:
1. PBE+SO
2. save_lapw -d
3. init_hf_lapw and used reduced and nonshifted mesh 3 3 2 over the
original 7 7 5 mesh (detailed inputs are appended below).
Here I did not
Hi,
A few comments:
Using the "-redklist" option is for sure a very efficient
way to reduce the computational cost.
For post-SCF properties (optics, DOS, thermoelectric) which require
more k-points than for the normal SCF calculation, the option "-newklist"
is also extremely useful: after the
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